Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111) supported h -BN sheet: A density functional study
| Autor: | Chiranjib Majumder, A. H. M. Abdul Wasey, Gour P. Das |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
General Physics and Astronomy Nanotechnology 02 engineering and technology Electronic structure engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Corrosion Catalysis Metal Chemical engineering Coating visual_art Monolayer visual_art.visual_art_medium engineering Molecule Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 676:124-128 |
| ISSN: | 0009-2614 |
| Popis: | Traditionally, h-BN is used as coating material to prevent corrosion on the metal surface. In sharp contrast to this, here we show catalytic behavior of h-BN monolayer deposited on Ni(111) surface, clearly demonstrating the influence of the support in modulation of h-BN electronic structure. Using first principles density functional theory we have studied the interaction of O2 molecules with the h-BN/Ni(111) surface. The activation of OO bond, which is the most important step for oxidative catalysis, showed dependence on the O2 coverage. Thus this study is extremely important to predict the optimum O2 pressure in reaction chamber for efficient catalysis. |
| Databáze: | OpenAIRE |
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